MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)最新文献

{"title":"Identification and Source Analysis of Volatile Flavor Compounds in Paper Packaged Yogurt by Headspace Solid-Phase Microextraction-Gas Chromatography-Mass Spectrometry","authors":"Yi-Cai Zhang, Qin-bao Lin, Huai-ning Zhong, Ying Zeng","doi":"10.2139/ssrn.3908903","DOIUrl":"https://doi.org/10.2139/ssrn.3908903","url":null,"abstract":"Headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry (HS-SPME-GC-MS) was used to analyze volatile flavor compounds of yogurt packaged in carton. Volatile flavor compounds of off-flavor yogurt were compared with that of fresh milk, unpackaged yogurt, non-off-flavor yogurt, and its packaging materials. Furthermore, volatile flavor substances from paper packaging materials were analyzed by migration assay. Principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were used to describe the changes of volatile compounds in different kinds of yogurt and to identify the potential markers associated with the off-flavor of yogurt. A total of 30 volatile flavor compounds were identified in two kinds of off-flavor yogurt. Importantly, three flavor compounds: Nonanal, 2-ethyl-1-hexanol, and d-Limonene were not only detected in off-flavor yogurt, but also in paper packaging materials, which indicated that these substances from paper packaging materials have a certain contribution to off-flavor yogurt. Migration assay combined with loading plot and VIP values showed that ethanol and ethyl acetate contributed can be considered as the other indicators for the monitoring of yogurt quality.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84471167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of Geometric Array and Size of Internal Voids on Tensile Ductility of AZ31 Magnesium Alloy Sheets","authors":"Choong Do Lee","doi":"10.2139/ssrn.3886365","DOIUrl":"https://doi.org/10.2139/ssrn.3886365","url":null,"abstract":"This study aims to investigate the contributions of the geometric array and size distribution of perforated cylindrical voids to the tensile elongation of a metallic sheet through the numerical correction of the plastic constraint factor with regard to the geometric array of internal voids. In AZ31 alloy sheets fabricated via strip casting, internal voids were formed via mechanical drilling in the form of perforated cylindrical holes. The tensile strain decreased significantly (from 0.18 to 0.01) as the void area fraction increased to 40%, and its nominal value decreased with an increase in the void size, even when the geometric array (ratio of void size to ligament distance between voids, a/l) was maintained. A plastic constraint factor describing the geometric array and size distribution of perforated cylindrical voids was proposed through the modification of an original form for isolated spherical voids, and the theoretical prediction using a modified constitutive model agreed well with the experimental results. The tensile ductility of a metallic sheet with perforated cylindrical voids depends more sensitively than isolated spherical voids on the variation in the void area fraction, because the effective void area fraction is overestimated by the exclusion of the strain-hardening exponent term in the modified plastic constraint factor. Additionally, increases in the void size and void area fraction at a fixed a/l ratio lead to a reduction in the tensile strain, by the increase of the plastic zone and the intensification of stress concentration around a void.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"39 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76361597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Catalytic Conversion of High Fructose Corn Syrup to Methyl Lactate with Coo@Silicalite-1","authors":"Yuxi Jiang, Xilei Lyu, Hao Chen, Xiwen Wei, Zihao Zhang, Xiuyang Lu","doi":"10.2139/ssrn.3863034","DOIUrl":"https://doi.org/10.2139/ssrn.3863034","url":null,"abstract":"Methyl lactate (MLA), a versatile biomass platform, was typically produced from the catalytic conversion of high-priced fructose. High fructose corn syrup (HFCS) is a mixture of glucose, fructose, water, etc., which is viewed as an economical substitute for fructose to produce MLA due to the much lower cost of separation and drying processes. However, the transformation of HFCS to MLA is still a challenge due to its complex components and the presence of water. In this work, the catalytic conversion of HFCS to MLA over CoO@silicalite-1 catalyst synthesized via a straightforward post citric acid treatment approach was reported. The maximum MLA yield reached 43.8% at 180 °C for 18 h after optimizing the reaction conditions and Co loading. Interestingly, adding extra 3% water could further increase the MLA yield, implying that our CoO@silicalite-1 catalyst is also capable for upgrading wet HFCS. As a result, the costly drying process of wet HFCS can be avoided. Moreover, the activity of CoO@silicalite-1 catalyst can be regenerated for at least four cycles via facile calcination in air. This study, therefore, will provide a new opportunity to not only solve the HFCS-overproduction issues but also produce value-added MLA.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84075791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facilitation of Detwinning Through Controlling Crystal Structure in Ti-Zr-Ni-Pd High Temperature Shape Memory Alloys","authors":"H. Tobe, Shunsuke Kojima, E. Sato","doi":"10.2139/ssrn.3927822","DOIUrl":"https://doi.org/10.2139/ssrn.3927822","url":null,"abstract":"Ti-(Zr, Hf)-Ni alloys, in which Zr or Hf is added to Ti-Ni shape memory alloys, are expected to be excellent high temperature shape memory alloys because they have martensitic transformation temperatures above 100°C and high strength at elevated temperatures by utilizing H-phase precipitation. However, during reorientation of martensite variants, deformation stress increases with applied strain without showing a plateau region, making it difficult to obtain a large shape recovery strain. In the martensite phase of Ti-(Zr, Hf)-Ni alloys, thin and dense (001)B19′ compound twins are introduced during the martensitic transformation, and the detwinning of martensite variants becomes difficult to occur, resulting in the increase in deformation stress during the variant reorientation. Therefore, we propose a new alloy design concept to control the crystal structure by adding a fourth element in order to facilitate detwinning. In this paper, we first consider the cause of (001)B19′ compound twinning in Ti-(Zr, Hf)-Ni alloys, and then select Pd as the fourth element to change the crystal structure for preventing the formation of (001)B19′ compound twins. Experimental investigations of the effects of alloy composition on the crystal structure, transformation temperatures, and precipitate formation realized the concept with presenting a candidate composition range of Ti-(Zr, Hf)-Pd-based alloy systems for new high temperature shape memory alloys which readily undergo detwinning.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87602149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Transformation of Calcite CaCO3 to Fluorite CaF2 by Action of KF Solution","authors":"P. Fedorov, A. Luginina, A. Alexandrov, E. Chernova","doi":"10.2139/ssrn.3856014","DOIUrl":"https://doi.org/10.2139/ssrn.3856014","url":null,"abstract":"Abstract Conversion of microcrystalline calcium carbonate powder to fluorite by reacting it with potassium fluoride solution is studied. The reaction occurs at room temperature and yields a white flowing powder. Rhombohedral CaCO3 microcrystals are replaced by an ensemble of CaF2 nanoparticles sized ca. 20 nm, which in part fill in the volume of the precursor microcrystals. The product calcium fluoride contains about 2 mol% KF. KCaF3 is not produced by the reaction, and KCaF3 is a high-temperature compound stable above 500 оС.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88440537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"N-Doped Hollow Carbon Tubes Derived N-HCTs@NiCo2O4 as Bifunctional Oxygen Electrocatalysts for Rechargeable Zinc-Air Batteries","authors":"Dongju Fu, Ziyue Zhu, Jianjun Chen, Liqiang Ye, Xinrui Song, Xierong Zeng","doi":"10.2139/ssrn.3856910","DOIUrl":"https://doi.org/10.2139/ssrn.3856910","url":null,"abstract":"It is paramount important to design and explore excellent bifunctional oxygen electrocatalysts to conquer or weaken the shortcomings encountered by Zinc-air batteries at present. Herein, a novel N-doped hollow carbon tubes modified by uniform NiCo2O4 nanocrystals (N-HCTs@NiCo2O4), has been developed as an extremely efficient bifunctional catalyst. The hollow structure of N-HCTs possesses a large specific surface area of 610.60 cm g-1 which provides abundant active N-dopant sites for the oxygen reduction reaction, whereas the NiCo2O4 nanocrystals serve as the positive phase for the oxygen evolution reaction. It is found that the efficient bifunctional activity is obtained by establishing a coupling interface between N-HCTs and NiCo2O4. The N-HCTs@NiCo2O4 composite has a half-wave potential of 0.81 V toward ORR and the overpotential of 330 mV at a current density of 10 mA cm-2 toward OER as compared with noble metal catalysts. The N-HCTs@NiCo2O4 as the cathode catalyst for Zinc-air batteries exhibits superior peak power density (150 mW cm-2), specific capacity up to 779 mAh g-1, and good stability even after 100 h of cyclic charge/discharge cycles N-HCTs@NiCo2O4 has good prospects for practical applications of non-precious metal catalysts in the cathode of Zinc-air batteries.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75249675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Component Composition of Essential Oil Shoots and Leaves of Laurus Nobilis L. Ukrainian Origian","authors":"O. Khvorost, I. Posohova, Yu. A. Fedchenkova, K. Skrebtsova","doi":"10.15587/2519-4852.2021.239335","DOIUrl":"https://doi.org/10.15587/2519-4852.2021.239335","url":null,"abstract":"The aim of our work was to carry out a comparative analysis of the essential oils of shoots and leaves of Laurus nobilis L. Ukrainian flora and to determine the prospects for their use in pharmacy. \u0000Materials and methods. Raw materials for obtaining essential oil (shoots and leaves) of Laurus nobilis L. were harvested in November 2017 in the southern regions of Ukraine. \u0000By the method of chromatography-mass spectrometry using an Agilent Technology 6890N chromatograph, the component composition of 4 samples of essential oil of Laurus nobilis L. raw material was investigated and identified. \u0000The composition of the essential oil was identified by comparing the results with the data from the NIsT 02 mass spectra library (more than 174,000 substances). \u0000Results. Thus, in the studied series of the essential oil of the shoots, a similarity was observed both in the set of components and in the relative content of a number of individual compounds and compounds of structurally related groups. The content in these samples was dominated by 1,8-cineole (19.63 % of the amount and 12.93 % of the amount, respectively), α-terpinyl acetate (16.22 % of the amount and 16.03 % of the amount, respectively). \u0000In contrast to the series of the essential oil of the shoots, the component composition of the essential oil of the leaves of the two series was significantly different. In both studied series, only 3 compounds were identified that are common - these are aromatic compounds methyleugenol, trans-methylisoevgenol, and the sequiterpenoid caryophyllene oxide. \u0000Conclusions. Thus, a comparative analysis of the component composition of biologically active substances in the essential oils of shoots and leaves of the Laurus nobilis L. Ukrainian harvest showed the prospects for further pharmacognostic research of this plant as a source of medicinal raw materials","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"37 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77836153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Structure and Magnetic Properties of 3,5-Pyridinedicarboxylate-Bridged Re(Ii)M(Ii) Heterodinuclear Complexes (M = Cu, Ni and Co)","authors":"M. Pacheco, J. González-Platas, M. Julve, F. Lloret, C. Kremer, A. Cuevas","doi":"10.2139/ssrn.3869594","DOIUrl":"https://doi.org/10.2139/ssrn.3869594","url":null,"abstract":"Abstract The use of the mononuclear rhenium(II) precursor NBu4[Re(NO)Br4(H2pydc)]·i-PrOH (1) (H2pydc = 3,5-pyridinedicarboxylic acid) as a metalloligand towards Cu(II), Ni(II) and Co(II) afforded three new heterobimetallic complexes [Re(NO)Br4(μ-Hpydc)Cu(4,4’-dmbipy)2]·(CH3)2CO·0.25MeCN (2) , [Re(NO)Br4(μ-Hpydc)Ni(dmphen)2]·MeCN (3) and [Re(NO)Br4(μ-Hpydc)Co(dmphen)2]·2H2O (4), respectively [4,4’-dmbipy = 4,4’-dimethyl-2,2’-bipyridine, dmphen = 2,9-dimethyl-1,10-phenanthroline and n-Bu4N+ = tetra-n-butylammonium]. The crystal structures of 1 and 2 are reported herein together with the cryomagnetic investigation of 1-4 in the temperature range of 2.0-300 K. 1 is a mononuclear compound whose structure is made of [Re(NO)Br4(H2pydc)]- complex anions, tetra-n-butylammonium cations and isopropanol molecules of crystallization. Each rhenium(II) ion in 1 is six-coordinate with four bromide ligands in the equatorial positions and a nitrosyl group and one pyridyl-nitrogen atom from an H2pydc ligand filling the axial sites. 2 is a neutral heterobimetallic compound where the [Re(NO)Br4(Hpydc)]2- complex anion acts as a monodentate ligand towards the [Cu(dmphen)2]2+ complex cation through one carboxylate-oxygen atom. The rhenium(II) ion is six-coordinate in a somewhat distorted octahedral surrounding similar to that in 1. The copper(II) ion in 2 is five-coordinate with four nitrogen atoms from two bidentate 4,4’-dmbipy ligands and one carboxylate-oxygen atom, describing a surrounding intermediate between square pyramidal and trigonal bipyramidal. Compound 1 behaves as a quasi-magnetically isolated spin doublet with weak antiferromagnetic interactions through space Br⋯Br contacts, ligand field, spin-orbit coupling, tetragonal distortion, and covalence effects considered as variable parameters in a successful simulation of the magnetic data. Compounds 2–4 exhibit also weak intramolecular antiferromagnetic interactions (J) covering the range -0.60(1) to -1.50(1) cm-1 with the Hamiltonian being defined as H = -JSReSM, M = Cu (2) , Ni (3) and Co (4).","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87305602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermal Stability of Grain Structure for Ag Nanotwinned Films Sputtered With Substrate Bias","authors":"Y. Lai, Po-Ching Wu, T. Chuang","doi":"10.2139/ssrn.3873679","DOIUrl":"https://doi.org/10.2139/ssrn.3873679","url":null,"abstract":"Abstract In this study, different grain growth paths after aging at various temperatures for 1 hour were observed in Ag nanotwinned thin films with and without substrate bias voltage, which led to large differences in thermal stability. As-deposited Ag nanotwinned thin films with and without substrate bias voltage were characterized by FIB, EBSD, and TEM, which revealed thinner equiaxial fine-grained regions, higher amounts of (111)-oriented grains and denser nanotwin stacking perpendicular to the growth direction of columnar grains in thin films with -150 V substrate bias voltage. Due to the better lattice arrangement and densification of the crystal structure due to substrate bias voltage, the microstructures remained almost unchanged, except for a little equiaxial grain growth, even after aging at 450°C for 1 hour. However, in the Ag nanotwinned thin film without substrate bias voltage, severe abnormal grain growth (AGG) occurred after aging at only 250°C for 1 hour. Better understanding of the differences in thermal stability in nanotwinned thin films is provided in this study, and the findings will be beneficial for experimental design for further applications.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88976420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research of the Rheological Properties of Water Variances of Polysaccharides","authors":"O. Tochkova, Inna Gagan, Oksana Мelnyk","doi":"10.15587/2706-5448.2021.230077","DOIUrl":"https://doi.org/10.15587/2706-5448.2021.230077","url":null,"abstract":"The object of research is aqueous dispersions of polysaccharides. One of the most problematic factors is the insufficient study and study of the physicochemical properties of polysaccharides, in particular starch. Among natural polysaccharides, starch occupies a unique position. It has a wide range of applications across many industries and technologies. This is what determines a large number of studies of the state of starch of various botanical origin under the action of various factors that have appeared in the literature recently. Natural polysaccharides, in contrast to synthetic ones, are characterized by a partial ordered structure, formed in the process of synthesis and growth.\u0000In the course of the study, a new method of relaxation in starch mixtures was proposed. It was found that structural relaxation in time is slow and long. It was also found that the physicochemical characteristic of polysaccharides, relaxation, is explained by a partially ordered structure with the mutual arrangement of individual chains in a spatial network. It was shown that, under the action of shear stresses, the retest destroys the pseudoplastic liquid structures of aqueous dispersions of starch, followed by restoration to an equilibrium state within 17 hours. The process of recovery or structural relaxation of the spatial structures of aqueous dispersions of polysaccharides occurs due to the rearrangement of the spatial network of the polymer and is formed due to the existence of cross-linked chemical bonds.\u0000Thanks to this method of using polysaccharides, it is possible to obtain improved organoleptic, structural, mechanical and physicochemical characteristics of food products. Compared to similar thickeners (pectin, flour), native potato and corn starches provide and provide structural form to products such as sauces, puddings, pastries, minced meat, fish products, and low fat dairy products. In the food system, the role of polysaccharides is to stabilize structure and interact with other components to deliver or maintain nutrients and taste.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"46 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87838054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}